(E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one

C26H32ClN3O3S — CID 10815293

IUPAC(E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Sc2ccccc2NCCCN2CCOCC2)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C26H32ClN3O3S/c27-22-20-21(7-9-26(31)30-14-18-33-19-15-30)6-8-24(22)34-25-5-2-1-4-23(25)28-10-3-11-29-12-16-32-17-13-29/h1-2,4-9,20,28H,3,10-19H2/b9-7+
InChIKeyFYCLIBMUEUKVCF-VQHVLOKHSA-N
MW502.08 g/mol
LogP4.50
Rot. Bonds9

About (E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one

(E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 10815293) has the molecular formula C26H32ClN3O3S and a molecular weight of 502.08 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID10815293
Molecular FormulaC26H32ClN3O3S
Molecular Weight502.08 g/mol
Exact Mass501.19
IUPAC Name(E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Sc2ccccc2NCCCN2CCOCC2)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C26H32ClN3O3S/c27-22-20-21(7-9-26(31)30-14-18-33-19-15-30)6-8-24(22)34-25-5-2-1-4-23(25)28-10-3-11-29-12-16-32-17-13-29/h1-2,4-9,20,28H,3,10-19H2/b9-7+
InChIKeyFYCLIBMUEUKVCF-VQHVLOKHSA-N
XLogP4.50
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.08
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-morpholin-4-ylpropyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 51155935
(2E,4E)-5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ylpropyl)penta-2,4-dienamide
CID 10270426
1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 54436839
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline
CID 10601342
(E)-N-(3-morpholin-4-ylpropyl)-3-phenylprop-2-enamide
CID 2319063
(Z)-3-(2,6-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 2169518
3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 70151403
(E)-1-(4-acetylpiperazin-1-yl)-3-[3-chloro-4-[(8-ethoxy-2,3-dihydro-1,4-benzodioxin-5-yl)sulfanyl]phenyl]prop-2-en-1-one
CID 10029053
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one
CID 10411233
N'-(2-chlorophenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 2291374
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
CID 44529356

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 10815293) is (E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one is O=C(/C=C/c1ccc(Sc2ccccc2NCCCN2CCOCC2)c(Cl)c1)N1CCOCC1.
What is the InChIKey of (E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is FYCLIBMUEUKVCF-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H32ClN3O3S/c27-22-20-21(7-9-26(31)30-14-18-33-19-15-30)6-8-24(22)34-25-5-2-1-4-23(25)28-10-3-11-29-12-16-32-17-13-29/h1-2,4-9,20,28H,3,10-19H2/b9-7+.
What are the key properties of (E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 502.08 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 10815293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).